1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene

C15H12BrClF2O2 — CID 107477519

IUPAC1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
SMILESCOc1ccc(C(Br)c2cc(F)c(F)cc2Cl)cc1OC
InChIInChI=1S/C15H12BrClF2O2/c1-20-13-4-3-8(5-14(13)21-2)15(16)9-6-11(18)12(19)7-10(9)17/h3-7,15H,1-2H3
InChIKeyXPGKSFCQDXMQIX-UHFFFAOYSA-N
MW377.61 g/mol
LogP5.12
Rot. Bonds4

About 1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene

1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene (PubChem CID 107477519) has the molecular formula C15H12BrClF2O2 and a molecular weight of 377.61 g/mol. Its IUPAC name is 1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene.

Molecular Properties

Compound Name1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
PubChem CID107477519
Molecular FormulaC15H12BrClF2O2
Molecular Weight377.61 g/mol
Exact Mass375.97
IUPAC Name1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
SMILESCOc1ccc(C(Br)c2cc(F)c(F)cc2Cl)cc1OC
InChIInChI=1S/C15H12BrClF2O2/c1-20-13-4-3-8(5-14(13)21-2)15(16)9-6-11(18)12(19)7-10(9)17/h3-7,15H,1-2H3
InChIKeyXPGKSFCQDXMQIX-UHFFFAOYSA-N
XLogP5.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.61
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477582
1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 107958779
1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477662
1-[bromo-(2,6-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477523
1-[bromo-(3,5-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477661
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477569
2-[bromo-(3,4-dimethoxyphenyl)methyl]-4-chloro-1-methylbenzene
CID 82890864
4-[bromo-(4-chlorophenyl)methyl]-1-fluoro-2-methoxybenzene
CID 81285176
1-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443237
1-[bromo-(3-bromo-4-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 107991738
1-[bromo-(4-bromo-3-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 81294064
1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2,4-dichlorobenzene
CID 55197592

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene?
The IUPAC name of 1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene (CID 107477519) is 1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene.
What is the SMILES notation for 1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene?
The canonical SMILES for 1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene is COc1ccc(C(Br)c2cc(F)c(F)cc2Cl)cc1OC.
What is the InChIKey of 1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene?
The InChIKey is XPGKSFCQDXMQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF2O2/c1-20-13-4-3-8(5-14(13)21-2)15(16)9-6-11(18)12(19)7-10(9)17/h3-7,15H,1-2H3.
What are the key properties of 1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene?
1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene has a molecular weight of 377.61 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene is sourced from PubChem (CID 107477519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).